Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52401
Common Name:	2,2'-piperazine-1,4-diylbisethanesulfonic acid
Systematic Name:	2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.0606 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H18N2O6S2
InChIKey:	IHPYMWDTONKSCO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazinanes [C0002389]
ClassyFire subclass:	Piperazines [C0000189]
ClassyFire direct parent:	N-alkylpiperazines [C0003357]
Massbank MS spectra:	View MS spectra
SMILES:	C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	79723
CHEBI ID:	44933
HMDB ID:	HMDB0256581
Plant Metabolite Hub(Pmhub):	MS000007685

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y